1-[5-chloro-2-(chloromethyl)phenyl]-3-pyrrolidin-1-ylpyrrolidine

C15H20Cl2N2 — CID 114846658

IUPAC1-[5-chloro-2-(chloromethyl)phenyl]-3-pyrrolidin-1-ylpyrrolidine
SMILESClCc1ccc(Cl)cc1N1CCC(N2CCCC2)C1
InChIInChI=1S/C15H20Cl2N2/c16-10-12-3-4-13(17)9-15(12)19-8-5-14(11-19)18-6-1-2-7-18/h3-4,9,14H,1-2,5-8,10-11H2
InChIKeyPSGBZQIAQZXXIE-UHFFFAOYSA-N
MW299.25 g/mol
LogP3.75
Rot. Bonds3

About 1-[5-chloro-2-(chloromethyl)phenyl]-3-pyrrolidin-1-ylpyrrolidine

1-[5-chloro-2-(chloromethyl)phenyl]-3-pyrrolidin-1-ylpyrrolidine (PubChem CID 114846658) has the molecular formula C15H20Cl2N2 and a molecular weight of 299.25 g/mol. Its IUPAC name is 1-[5-chloro-2-(chloromethyl)phenyl]-3-pyrrolidin-1-ylpyrrolidine.

Molecular Properties

Compound Name1-[5-chloro-2-(chloromethyl)phenyl]-3-pyrrolidin-1-ylpyrrolidine
PubChem CID114846658
Molecular FormulaC15H20Cl2N2
Molecular Weight299.25 g/mol
Exact Mass298.10
IUPAC Name1-[5-chloro-2-(chloromethyl)phenyl]-3-pyrrolidin-1-ylpyrrolidine
SMILESClCc1ccc(Cl)cc1N1CCC(N2CCCC2)C1
InChIInChI=1S/C15H20Cl2N2/c16-10-12-3-4-13(17)9-15(12)19-8-5-14(11-19)18-6-1-2-7-18/h3-4,9,14H,1-2,5-8,10-11H2
InChIKeyPSGBZQIAQZXXIE-UHFFFAOYSA-N
XLogP3.75
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.25
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

[4-chloro-2-(3-piperidin-1-ylpyrrolidin-1-yl)phenyl]methanamine
CID 63172008
2-[4-chloro-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)phenyl]ethanamine
CID 114860944
1-[2-(chloromethyl)phenyl]-3-pyrrolidin-1-ylpyrrolidine
CID 55160329
[5-chloro-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)phenyl]methanamine
CID 63171616
2-[2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-4-chlorophenyl]ethanamine
CID 114861974
2-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-4-chlorophenyl]ethanamine
CID 114861027
N-[[5-chloro-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)phenyl]methyl]ethanamine
CID 114851073
1-[4-(chloromethyl)-2-fluorophenyl]-3-pyrrolidin-1-ylpyrrolidine
CID 63170129
1-[1-[4-(chloromethyl)-2-fluorophenyl]pyrrolidin-3-yl]piperidine
CID 63170307
1-[5-chloro-2-(chloromethyl)phenyl]-N,N-dimethylpiperidin-3-amine
CID 114846746
2-(2,5-dichlorophenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 79939288
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-chloroaniline
CID 113315828

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-2-(chloromethyl)phenyl]-3-pyrrolidin-1-ylpyrrolidine?
The IUPAC name of 1-[5-chloro-2-(chloromethyl)phenyl]-3-pyrrolidin-1-ylpyrrolidine (CID 114846658) is 1-[5-chloro-2-(chloromethyl)phenyl]-3-pyrrolidin-1-ylpyrrolidine.
What is the SMILES notation for 1-[5-chloro-2-(chloromethyl)phenyl]-3-pyrrolidin-1-ylpyrrolidine?
The canonical SMILES for 1-[5-chloro-2-(chloromethyl)phenyl]-3-pyrrolidin-1-ylpyrrolidine is ClCc1ccc(Cl)cc1N1CCC(N2CCCC2)C1.
What is the InChIKey of 1-[5-chloro-2-(chloromethyl)phenyl]-3-pyrrolidin-1-ylpyrrolidine?
The InChIKey is PSGBZQIAQZXXIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20Cl2N2/c16-10-12-3-4-13(17)9-15(12)19-8-5-14(11-19)18-6-1-2-7-18/h3-4,9,14H,1-2,5-8,10-11H2.
What are the key properties of 1-[5-chloro-2-(chloromethyl)phenyl]-3-pyrrolidin-1-ylpyrrolidine?
1-[5-chloro-2-(chloromethyl)phenyl]-3-pyrrolidin-1-ylpyrrolidine has a molecular weight of 299.25 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-2-(chloromethyl)phenyl]-3-pyrrolidin-1-ylpyrrolidine is sourced from PubChem (CID 114846658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).